Re: [gmx-users] How to define simulation time in mdp file?

2007-09-26 Thread Mark Abraham 

Anirban Ghosh wrote:

Hi All,
Can anyone please tell me how to define simulation time in a mdp file. I 
have the following mdp file and I want to run a simulation for 50 nano 
seconds. How should I define it in this mdp file?


Section 7.3 of the GROMACS manual goes for 18 pages for a reason.

Mark
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[gmx-users] How to define simulation time in mdp file?

2007-09-26 Thread Anirban Ghosh 
Hi All,
Can anyone please tell me how to define simulation time in a mdp file. I have 
the following mdp file and I want to run a simulation for 50 nano seconds. How 
should I define it in this mdp file?

;
;User spoel (236)
;Wed Nov  3 17:12:44 1993
;Input file
;
cpp  =  /usr/bin/cpp
define  =  -DFLEX_SPC
constraints   =  none
integrator =  steep
nsteps =  1000
;
;Energy minimizing stuff
;
emtol   =  100
emstep=  0.01

nstcomm =  1
ns_type   =  grid
rlist  =  1
rcoulomb =  1.0
rvdw=  1.0
Tcoupl =  no
Pcoupl =  no
gen_vel=  no

Any suggestion is welcome.

Regards,


 
  Anirban Ghosh
  M.Tech Bioinformatics
  University of Hyderabad
  Hyderabad - 500 046
  Andhra Pradesh
  India

   
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